X-ray photoelectron spectroscopy (XPS) is among the most utilized analytical methods for nitrogen-doped carbon materials. Clarifying the assignments of nitrogen-doped carbon materials with different degrees of carbonization, which relates to conjugated systems, is essential to correlate structures with the performance of various applications, but such precise assignments were challenging. In this work, precise analyses were conducted to overcome the difficulty to assign the peaks of carbon materials with different degrees of carbonization, different edges, and various nitrogen-containing functional groups in graphene nanoribbons (GNRs), such as nitrile, pyridinic, primary with/without charges, secondary with/without charge, tertiary without charges (graphitic nitrogen), and quaternary nitrogen. Electrons donated from hydrogen and Madelung potentials showed a higher correlation to the peak shift of C1s and N1s XPS spectra than Mulliken charges on nitrogen. Zigzag edges showed a greater influence on the peak shift of tertiary amine (graphitic nitrogen) than armchair edges on XPS spectra. Besides, as the degree of carbonization is increased from aromatic compound-like structures to GNRs, the peak positions of C–N in C1s and N1s XPS spectra shifted to higher binding energies. This research proved that XPS could be applied to the precise structural analyses of nitrogen-containing carbon materials.

X 射线光电子能谱 (XPS) 是氮掺杂碳材料最常用的分析方法之一。澄清与共轭系统相关的具有不同碳化程度的氮掺杂碳材料的分配对于将结构与各种应用的性能相关联是必不可少的，但这种精确的分配具有挑战性。在这项工作中，进行了精确分析以克服在石墨烯纳米带（GNRs）中分配不同碳化程度、不同边缘和各种含氮官能团的碳材料的峰的困难，如腈、吡啶、初级和/不带电荷，二级带/不带电荷，三级不带电荷（石墨氮）和四级氮。由氢和马德隆电位提供的电子与氮上的马利肯电荷相比，与 C1s 和 N1s XPS 光谱的峰移具有更高的相关性。锯齿形边缘对叔胺（石墨氮）的峰位移的影响比扶手椅边缘对 XPS 光谱的影响更大。此外，随着碳化程度从芳香族化合物结构到 GNRs 的增加，C1s 和 N1s XPS 光谱中 C-N 的峰位置转移到更高的结合能。该研究证明 XPS 可用于含氮碳材料的精确结构分析。此外，随着碳化程度从芳香族化合物结构到 GNRs 的增加，C1s 和 N1s XPS 光谱中 C-N 的峰位置转移到更高的结合能。该研究证明 XPS 可用于含氮碳材料的精确结构分析。此外，随着碳化程度从芳香族化合物结构到 GNRs 的增加，C1s 和 N1s XPS 光谱中 C-N 的峰位置转移到更高的结合能。该研究证明 XPS 可用于含氮碳材料的精确结构分析。